3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide

C41H37N5O3 — CID 145182859

About 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide

3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide (PubChem CID 145182859) has the molecular formula C41H37N5O3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide
• PubChem CID: 145182859
• Molecular Formula: C41H37N5O3
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.29
• IUPAC Name: 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide
• SMILES: C#C/C(=C\C1CC1)C(=O)Nc1cccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1
• InChI: InChI=1S/C41H37N5O3/c1-2-29(23-27-11-12-27)39(47)44-34-10-6-9-32(24-34)40(48)43-33-18-21-46(22-19-33)26-28-13-15-31(16-14-28)38-35(30-7-4-3-5-8-30)25-36-37(45-38)17-20-42-41(36)49/h1,3-10,13-17,20,23-25,27,33H,11-12,18-19,21-22,26H2,(H,42,49)(H,43,48)(H,44,47)/b29-23+
• InChIKey: WCHRCOFOMWSJEA-BYNJWEBRSA-N
• XLogP: 6.56
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide?

The IUPAC name of 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide (CID 145182859) is 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide?

The canonical SMILES for 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide is C#C/C(=C\C1CC1)C(=O)Nc1cccc(C(=O)NC2CCN(Cc3ccc(-c4nc5cc[nH]c(=O)c5cc4-c4ccccc4)cc3)CC2)c1.

What is the InChIKey of 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide?

The InChIKey is WCHRCOFOMWSJEA-BYNJWEBRSA-N. The full InChI is InChI=1S/C41H37N5O3/c1-2-29(23-27-11-12-27)39(47)44-34-10-6-9-32(24-34)40(48)43-33-18-21-46(22-19-33)26-28-13-15-31(16-14-28)38-35(30-7-4-3-5-8-30)25-36-37(45-38)17-20-42-41(36)49/h1,3-10,13-17,20,23-25,27,33H,11-12,18-19,21-22,26H2,(H,42,49)(H,43,48)(H,44,47)/b29-23+.

What are the key properties of 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide?

3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide has a molecular weight of 647.78 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2E)-2-(cyclopropylmethylidene)but-3-ynoyl]amino]-N-[1-[[4-(5-oxo-3-phenyl-6H-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 145182859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).